3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one

C17H24F3N3O3 — CID 126943740

IUPAC3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=c1cc(C(F)(F)F)ncn1CC1CCN(CC2(O)CCOCC2)CC1
InChIInChI=1S/C17H24F3N3O3/c18-17(19,20)14-9-15(24)23(12-21-14)10-13-1-5-22(6-2-13)11-16(25)3-7-26-8-4-16/h9,12-13,25H,1-8,10-11H2
InChIKeyOALFDFWBUWAXBL-UHFFFAOYSA-N
MW375.39 g/mol
LogP1.52
Rot. Bonds4

About 3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one

3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 126943740) has the molecular formula C17H24F3N3O3 and a molecular weight of 375.39 g/mol. Its IUPAC name is 3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID126943740
Molecular FormulaC17H24F3N3O3
Molecular Weight375.39 g/mol
Exact Mass375.18
IUPAC Name3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=c1cc(C(F)(F)F)ncn1CC1CCN(CC2(O)CCOCC2)CC1
InChIInChI=1S/C17H24F3N3O3/c18-17(19,20)14-9-15(24)23(12-21-14)10-13-1-5-22(6-2-13)11-16(25)3-7-26-8-4-16/h9,12-13,25H,1-8,10-11H2
InChIKeyOALFDFWBUWAXBL-UHFFFAOYSA-N
XLogP1.52
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (CID 126943740) is 3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is O=c1cc(C(F)(F)F)ncn1CC1CCN(CC2(O)CCOCC2)CC1.
What is the InChIKey of 3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is OALFDFWBUWAXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3O3/c18-17(19,20)14-9-15(24)23(12-21-14)10-13-1-5-22(6-2-13)11-16(25)3-7-26-8-4-16/h9,12-13,25H,1-8,10-11H2.
What are the key properties of 3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 375.39 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 126943740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).